2-amino-5-[4-(cyanomethyl)anilino]-4-fluorobenzamide

C15H13FN4O — CID 62303049

IUPAC2-amino-5-[4-(cyanomethyl)anilino]-4-fluorobenzamide
SMILESN#CCc1ccc(Nc2cc(C(N)=O)c(N)cc2F)cc1
InChIInChI=1S/C15H13FN4O/c16-12-8-13(18)11(15(19)21)7-14(12)20-10-3-1-9(2-4-10)5-6-17/h1-4,7-8,20H,5,18H2,(H2,19,21)
InChIKeyFQMHOOSXTGQQRA-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.32
Rot. Bonds4

About 2-amino-5-[4-(cyanomethyl)anilino]-4-fluorobenzamide

2-amino-5-[4-(cyanomethyl)anilino]-4-fluorobenzamide (PubChem CID 62303049) has the molecular formula C15H13FN4O and a molecular weight of 284.29 g/mol. Its IUPAC name is 2-amino-5-[4-(cyanomethyl)anilino]-4-fluorobenzamide.

Molecular Properties

Compound Name2-amino-5-[4-(cyanomethyl)anilino]-4-fluorobenzamide
PubChem CID62303049
Molecular FormulaC15H13FN4O
Molecular Weight284.29 g/mol
Exact Mass284.11
IUPAC Name2-amino-5-[4-(cyanomethyl)anilino]-4-fluorobenzamide
SMILESN#CCc1ccc(Nc2cc(C(N)=O)c(N)cc2F)cc1
InChIInChI=1S/C15H13FN4O/c16-12-8-13(18)11(15(19)21)7-14(12)20-10-3-1-9(2-4-10)5-6-17/h1-4,7-8,20H,5,18H2,(H2,19,21)
InChIKeyFQMHOOSXTGQQRA-UHFFFAOYSA-N
XLogP2.32
TPSA104.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-(2-chloro-4-cyanoanilino)-4-fluorobenzamide
CID 107809746
2-amino-3-[4-(cyanomethyl)anilino]benzoic acid
CID 115545834
2-amino-5-(4-chloro-3-methoxyanilino)-4-fluorobenzamide
CID 107622922
2-amino-5-[(4-cyanophenyl)methylamino]-4-fluorobenzoic acid
CID 62269481
2-[4-[4-(cyanomethyl)anilino]phenyl]acetonitrile
CID 170886404
methyl 2-amino-3-[4-(cyanomethyl)anilino]benzoate
CID 115545835
2-[4-(4-aminoanilino)phenyl]acetonitrile
CID 62302194
2-[4-(4-fluoroanilino)phenyl]acetonitrile
CID 82537219
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7630703
2-amino-4,5-difluorobenzamide
CID 16640510
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,4-difluorobenzoate
CID 7604295
2-[4-(5-amino-2-methylanilino)phenyl]acetonitrile
CID 62589616

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-(cyanomethyl)anilino]-4-fluorobenzamide?
The IUPAC name of 2-amino-5-[4-(cyanomethyl)anilino]-4-fluorobenzamide (CID 62303049) is 2-amino-5-[4-(cyanomethyl)anilino]-4-fluorobenzamide.
What is the SMILES notation for 2-amino-5-[4-(cyanomethyl)anilino]-4-fluorobenzamide?
The canonical SMILES for 2-amino-5-[4-(cyanomethyl)anilino]-4-fluorobenzamide is N#CCc1ccc(Nc2cc(C(N)=O)c(N)cc2F)cc1.
What is the InChIKey of 2-amino-5-[4-(cyanomethyl)anilino]-4-fluorobenzamide?
The InChIKey is FQMHOOSXTGQQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4O/c16-12-8-13(18)11(15(19)21)7-14(12)20-10-3-1-9(2-4-10)5-6-17/h1-4,7-8,20H,5,18H2,(H2,19,21).
What are the key properties of 2-amino-5-[4-(cyanomethyl)anilino]-4-fluorobenzamide?
2-amino-5-[4-(cyanomethyl)anilino]-4-fluorobenzamide has a molecular weight of 284.29 g/mol, XLogP of 2.32, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[4-(cyanomethyl)anilino]-4-fluorobenzamide is sourced from PubChem (CID 62303049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).